#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100346.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100346 loop_ _publ_author_name 'Roman Gajda' 'Kamil F. Dziubek' 'Andrzej Katrusiak' _publ_contact_author_fax +48(61)8658008 _publ_contact_author_phone +48(61)8291443 _publ_section_title ; Absence of halogen...halogen interactions in chlorotrimethylsilane polymorphs ; _journal_coeditor_code AV5043 _journal_date_accepted 2005-11-16 _journal_date_recd_electronic 2005-09-01 _journal_issue 1 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 86 _journal_page_last 93 _journal_paper_category FA _journal_volume 62 _journal_year 2006 _chemical_formula_moiety 'C3 H9 Cl Si' _chemical_formula_sum 'C3 H9 Cl Si' _chemical_formula_weight 108.64 _chemical_melting_point 215 _chemical_name_common 'trimethylsilyl chloride' _chemical_name_systematic ; chlorotrimethylsilane ; _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall 'P 2ac -2' _symmetry_space_group_name_H-M 'P m n 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.768(2) _cell_length_b 6.42(2) _cell_length_c 6.233(2) _cell_measurement_reflns_used 989 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 22.45 _cell_measurement_theta_min 4.19 _cell_volume 311.0(11) _computing_cell_refinement 'CrysAlis (Oxford Diffraction, 2004)' _computing_data_collection 'CrysAlis (Oxford Diffraction, 2004)' _computing_data_reduction 'CrysAlis (Oxford Diffraction, 2004)' _computing_molecular_graphics 'XP (Siemens, 1990)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.358 _diffrn_measured_fraction_theta_max 0.358 _diffrn_measurement_device_type 'Kuma KM4CCD \k geometry' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0568 _diffrn_reflns_av_sigmaI/netI 0.0239 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 2 _diffrn_reflns_limit_k_min -2 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 1473 _diffrn_reflns_theta_full 22.45 _diffrn_reflns_theta_max 22.45 _diffrn_reflns_theta_min 4.19 _exptl_absorpt_coefficient_mu 0.661 _exptl_absorpt_correction_T_max 0.94 _exptl_absorpt_correction_T_min 0.40 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; Katrusiak, A. (2003). REDSHADE - Program for correcting reflections intensities for DAC absorption, gasket shadowing and sample crystal absorption. Adam Mickiewicz University, Pozna\'n. Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.160 _exptl_crystal_density_method 'not measured' _exptl_crystal_description disc _exptl_crystal_F_000 116 _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.44 _exptl_crystal_size_min 0.18 _exptl_crystal_size_rad 0.22 _refine_diff_density_max 0.110 _refine_diff_density_min -0.085 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.2(4) _refine_ls_extinction_coef 0.018(17) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.218 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 32 _refine_ls_number_reflns 164 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.213 _refine_ls_R_factor_all 0.0346 _refine_ls_R_factor_gt 0.0319 _refine_ls_shift/su_max 0.223 _refine_ls_shift/su_mean 0.007 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.0802P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0807 _refine_ls_wR_factor_ref 0.0821 _reflns_number_gt 158 _reflns_number_total 164 _reflns_threshold_expression >2sigma(I) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y, z+1/2' '-x, y, z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol Cl1 0.0000 0.393(2) 0.4611(5) 0.087(10) Uani d S 1 Cl Si1 0.0000 0.693(2) 0.3624(4) 0.072(7) Uani d S 1 Si C1 0.0000 0.700(4) 0.0724(15) 0.034(16) Uani d S 1 C H11 0.0000 0.8417 0.0247 0.041 Uiso calc SR 1 H H12 -0.1009 0.6304 0.0193 0.041 Uiso calc PR 0.50 H H12A 0.1009 0.6304 0.0193 0.041 Uiso calc PR 0.50 H C2 0.1988(13) 0.815(4) 0.4743(18) 0.095(15) Uani d G 1 C H21 0.2972 0.7648 0.3974 0.114 Uiso d G 1 H H22 0.2115 0.7849 0.6241 0.114 Uiso d G 1 H H23 0.1898 0.9618 0.4551 0.114 Uiso d G 1 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cl1 0.0707(19) 0.11(3) 0.081(2) 0.000 0.000 -0.004(8) Si1 0.0462(16) 0.13(2) 0.0433(17) 0.000 0.000 0.016(5) C1 0.049(5) 0.00(5) 0.053(5) 0.000 0.000 0.002(12) C2 0.072(5) 0.16(5) 0.054(4) -0.014(10) -0.013(4) 0.016(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle C1 Si1 C2 . . 111.3(5) C1 Si1 C2 . 4 111.3(5) C2 Si1 C2 . 4 111.4(14) C1 Si1 Cl1 . . 109.2(10) C2 Si1 Cl1 . . 106.8(7) C2 Si1 Cl1 4 . 106.8(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Cl1 Si1 . 2.02(2) Si1 C1 . 1.808(10) Si1 C2 . 1.869(15) Si1 C2 4 1.869(15) _cod_database_code 2100346